1-[(4-iodo-2-nitrophenoxy)methyl]cyclopentan-1-amine

C12H15IN2O3 — CID 66082541

IUPAC1-[(4-iodo-2-nitrophenoxy)methyl]cyclopentan-1-amine
SMILESNC1(COc2ccc(I)cc2[N+](=O)[O-])CCCC1
InChIInChI=1S/C12H15IN2O3/c13-9-3-4-11(10(7-9)15(16)17)18-8-12(14)5-1-2-6-12/h3-4,7H,1-2,5-6,8,14H2
InChIKeyKVHLEHQJSSHGKF-UHFFFAOYSA-N
MW362.17 g/mol
LogP2.85
Rot. Bonds4

About 1-[(4-iodo-2-nitrophenoxy)methyl]cyclopentan-1-amine

1-[(4-iodo-2-nitrophenoxy)methyl]cyclopentan-1-amine (PubChem CID 66082541) has the molecular formula C12H15IN2O3 and a molecular weight of 362.17 g/mol. Its IUPAC name is 1-[(4-iodo-2-nitrophenoxy)methyl]cyclopentan-1-amine.

Molecular Properties

Compound Name1-[(4-iodo-2-nitrophenoxy)methyl]cyclopentan-1-amine
PubChem CID66082541
Molecular FormulaC12H15IN2O3
Molecular Weight362.17 g/mol
Exact Mass362.01
IUPAC Name1-[(4-iodo-2-nitrophenoxy)methyl]cyclopentan-1-amine
SMILESNC1(COc2ccc(I)cc2[N+](=O)[O-])CCCC1
InChIInChI=1S/C12H15IN2O3/c13-9-3-4-11(10(7-9)15(16)17)18-8-12(14)5-1-2-6-12/h3-4,7H,1-2,5-6,8,14H2
InChIKeyKVHLEHQJSSHGKF-UHFFFAOYSA-N
XLogP2.85
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.17
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[(4-iodo-2-nitrophenoxy)methyl]cyclopentan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4-fluoro-2-nitrophenoxy)methyl]cyclopentan-1-amine
CID 64573109
1-[(4-methoxy-2-nitrophenoxy)methyl]cyclohexan-1-amine
CID 64572751
1-[(2-iodo-4-nitrophenoxy)methyl]cyclohexan-1-amine
CID 66094336
4-[(1-aminocyclopentyl)methoxy]-N-methyl-3-nitrobenzamide
CID 82993102
1-[(2-methyl-4-nitrophenoxy)methyl]cycloheptan-1-amine
CID 64548981
2-(4-iodo-2-nitrophenoxy)-N-methylethanamine
CID 66080361
1-[(4-methyl-5-nitro-2-pyridinyl)oxymethyl]cyclopentan-1-amine
CID 79177036
4-[(1-hydroxycyclohexyl)methoxy]-3-nitrobenzoic acid
CID 65213761
1-fluoro-4-iodo-2-nitrobenzene;4-iodo-1-(2-methoxyethoxy)-2-nitrobenzene
CID 158839893
1-[(5-chloro-2-nitrophenyl)methoxymethyl]cyclopentan-1-amine
CID 79579724
2-[(1-aminocyclohexyl)methoxy]-5-chlorobenzonitrile
CID 64571475
4-[(4-fluoropiperidin-4-yl)methoxy]-3-nitrobenzenesulfonamide
CID 67126502

Frequently Asked Questions

What is the IUPAC name of 1-[(4-iodo-2-nitrophenoxy)methyl]cyclopentan-1-amine?
The IUPAC name of 1-[(4-iodo-2-nitrophenoxy)methyl]cyclopentan-1-amine (CID 66082541) is 1-[(4-iodo-2-nitrophenoxy)methyl]cyclopentan-1-amine.
What is the SMILES notation for 1-[(4-iodo-2-nitrophenoxy)methyl]cyclopentan-1-amine?
The canonical SMILES for 1-[(4-iodo-2-nitrophenoxy)methyl]cyclopentan-1-amine is NC1(COc2ccc(I)cc2[N+](=O)[O-])CCCC1.
What is the InChIKey of 1-[(4-iodo-2-nitrophenoxy)methyl]cyclopentan-1-amine?
The InChIKey is KVHLEHQJSSHGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15IN2O3/c13-9-3-4-11(10(7-9)15(16)17)18-8-12(14)5-1-2-6-12/h3-4,7H,1-2,5-6,8,14H2.
What are the key properties of 1-[(4-iodo-2-nitrophenoxy)methyl]cyclopentan-1-amine?
1-[(4-iodo-2-nitrophenoxy)methyl]cyclopentan-1-amine has a molecular weight of 362.17 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-iodo-2-nitrophenoxy)methyl]cyclopentan-1-amine is sourced from PubChem (CID 66082541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).